Local density approximations from finite systems

2016/11/23 by Mike Entwistle, Matthew Hodgson, M. J. P. Hodgson +6 · 20 citations
Chemical Engineering · Engineering · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #Computer science #Density functional theory #Dimension (graph theory) #Electron #Fermi gas #Homogeneous #Hybrid functional #Local-density approximation #Mathematics #Molecular Junctions and Nanostructures #Monte Carlo method #Physics #Pure mathematics #Quantum Monte Carlo #Quantum mechanics #Set (abstract data type) #Statistical physics #Statistics #cond-mat.other #physics.chem-ph

paper · pdf · doi:10.1103/physrevb.94.205134

published in Physical review. B./Physical review. B 94(20) (American Physical Society) · 12 pages, 11 figures and 1 supplemental material file

openalex publication_date 2016/11/23 · arxiv created 2016/11/29 · arxiv updated 2021/01/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the homogeneous electron gas (HEG) is the most common approximation to the exchange-correlation functional in density functional theory. We introduce an alternative set of LDAs constructed from slablike systems of one, two, and three electrons that resemble the HEG within a finite region, and illustrate the concept in one dimension. Comparing with the exact densities and Kohn-Sham potentials for various test systems, we find that the LDAs give a good account of the self-interaction correction, but are less reliable when correlation is stronger or currents flow.

Citations

• Role of electron localization in density functionals
• Time-dependent density functional theory: Past, present, and future
• Exact time-dependent density-functional potentials for strongly correlated tunneling electrons
• Self-interaction correction to density-functional approximations for many-electron systems
• Electronic excitations: density-functional versus many-body Green’s-function approaches
• A simple measure of electron localization in atomic and molecular systems
• Self-Consistent Equations Including Exchange and Correlation Effects
• Origin of static and dynamic steps in exact Kohn-Sham potentials

Cited by

• Accuracy of electron densities obtained via Koopmans-compliant hybrid functionals
• GW self-screening error and its correction using a local density functional
• Accurate real-time evolution of electron densities and ground-state properties from generalized Kohn-Sham theory
• Predicting fermionic densities using a Projected Quantum Kernel method